N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine

C16H16BrClFN — CID 80679116

IUPACN-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(CN(CCBr)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H16BrClFN/c17-8-9-20(11-13-4-2-1-3-5-13)12-14-6-7-15(19)10-16(14)18/h1-7,10H,8-9,11-12H2
InChIKeySYOAHBQGOCQEDA-UHFFFAOYSA-N
MW356.67 g/mol
LogP4.88
Rot. Bonds6

About N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine

N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine (PubChem CID 80679116) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
PubChem CID80679116
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC NameN-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(CN(CCBr)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H16BrClFN/c17-8-9-20(11-13-4-2-1-3-5-13)12-14-6-7-15(19)10-16(14)18/h1-7,10H,8-9,11-12H2
InChIKeySYOAHBQGOCQEDA-UHFFFAOYSA-N
XLogP4.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.67
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-bromo-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114349155
N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 105375239
N-benzyl-2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114859350
N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 105409034
N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 63389209
N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine
CID 80680387
N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 63389500
N'-benzyl-N'-[(2,4-difluorophenyl)methyl]ethane-1,2-diamine
CID 62197006
N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine
CID 107367498
N'-benzyl-N'-[(2-bromo-5-fluorophenyl)methyl]propane-1,3-diamine
CID 107366867
N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916
N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine
CID 99174052

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine (CID 80679116) is N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine is Fc1ccc(CN(CCBr)Cc2ccccc2)c(Cl)c1.
What is the InChIKey of N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine?
The InChIKey is SYOAHBQGOCQEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c17-8-9-20(11-13-4-2-1-3-5-13)12-14-6-7-15(19)10-16(14)18/h1-7,10H,8-9,11-12H2.
What are the key properties of N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine?
N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine has a molecular weight of 356.67 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 80679116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).